2-[(1S,5R)-3-[(4-ethoxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 377486
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(cc1)OCC)CC(=O)N(C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-4-26-18-9-5-15(6-10-18)11-22-12-16-7-8-17(13-22)23(20(16)25)14-19(24)21(2)3/h5-6,9-10,16-17H,4,7-8,11-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: ZXMNGHJEJOORRG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-ethoxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(4-ethoxyphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(4-ethoxybenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1384163
• LogD (pH = 7.4): 0.55025935
• Log P: 0.9898418
• 摩尔折射率: 101.0574 cm^3
• 极化性: 39.2721 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6